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N-((1r,4r)-4-(4-(3-(dimethylamino)propoxy)phenyl)cyclohexyl)-3',6-dimethoxybiphenyl-3-carboxamide ID: ALA4521265
PubChem CID: 155542462
Max Phase: Preclinical
Molecular Formula: C32H40N2O4
Molecular Weight: 516.68
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc(-c2cc(C(=O)N[C@H]3CC[C@H](c4ccc(OCCCN(C)C)cc4)CC3)ccc2OC)c1
Standard InChI: InChI=1S/C32H40N2O4/c1-34(2)19-6-20-38-28-16-11-24(12-17-28)23-9-14-27(15-10-23)33-32(35)26-13-18-31(37-4)30(22-26)25-7-5-8-29(21-25)36-3/h5,7-8,11-13,16-18,21-23,27H,6,9-10,14-15,19-20H2,1-4H3,(H,33,35)/t23-,27-
Standard InChI Key: XFFJMLBGIRMJGD-JIBACQESSA-N
Molfile:
RDKit 2D
38 41 0 0 0 0 0 0 0 0999 V2000
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10.8783 -11.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5911 -10.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8763 -12.1028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2975 -11.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0099 -10.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.2965 -9.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5870 -10.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7175 -11.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7138 -12.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.1335 -12.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.8448 -10.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5569 -11.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.4564 -12.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6142 -12.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.9011 -13.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6174 -13.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3263 -13.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1893 -13.7328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4774 -13.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7657 -13.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0578 -13.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3461 -13.7334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6342 -13.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3463 -14.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
2 3 1 0
3 4 1 0
3 5 2 0
4 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 4 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
7 11 1 0
8 17 1 0
15 18 1 0
18 19 1 0
17 20 1 0
1 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 1 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 26 1 0
23 26 1 1
29 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 516.68Molecular Weight (Monoisotopic): 516.2988AlogP: 6.16#Rotatable Bonds: 11Polar Surface Area: 60.03Molecular Species: BASEHBA: 5HBD: 1#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 9.26CX LogP: 5.52CX LogD: 3.67Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.31Np Likeness Score: -0.82
References 1. Zhang Z, Banerjee M, Davis RE, Blagg BSJ.. (2019) Mitochondrial-targeted Hsp90 C-terminal inhibitors manifest anti-proliferative activity., 29 (22): [PMID:31591016 ] [10.1016/j.bmcl.2019.126676 ]